N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 355497
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1(ON=C(C1)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC1(C)ON=C(C1)C)C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)6-12-7-13(19(5)17-12)14(20)16-9-15(4)8-11(3)18-21-15/h7,10H,6,8-9H2,1-5H3,(H,16,20)
• InChIKey: BSZYCTSWHVXSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.401889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5537716
• LogD (pH = 7.4): 1.5597216
• Log P: 1.559798
• 摩尔折射率: 92.1605 cm^3
• 极化性: 30.788734 Å^3
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.09
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5